# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co-AOIA
_database_code_depnum_ccdc_archive 'CCDC 1887225'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2018-12-25 deposited with the CCDC.	2019-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H41 Co3 N2 O27'
_chemical_formula_weight         1326.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9566(10)
_cell_length_b                   29.918(3)
_cell_length_c                   19.7301(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.639(2)
_cell_angle_gamma                90
_cell_volume                     6376.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12981
_cell_measurement_theta_min      1.249
_cell_measurement_theta_max      26.619

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64925
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.249
_diffrn_reflns_theta_max         26.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12981
_reflns_number_gt                8782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12981
_refine_ls_number_parameters     676
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26939(4) 0.19954(2) 0.82137(2) 0.02124(14) Uani 1 1 d . . . . .
Co2 Co 0.42181(4) 0.25348(2) 0.96626(2) 0.01506(13) Uani 1 1 d . . . . .
Co3 Co 0.54540(4) 0.15267(2) 0.93466(2) 0.02070(14) Uani 1 1 d . . . . .
C12A C 0.4864(3) 0.31307(13) 0.77051(17) 0.0200(8) Uani 1 1 d . . . . .
C11A C 0.4199(3) 0.28819(12) 0.81956(17) 0.0196(8) Uani 1 1 d . . . . .
C14A C 0.5206(3) 0.32448(13) 0.65318(18) 0.0237(9) Uani 1 1 d . . . . .
C13A C 0.4558(3) 0.30382(13) 0.69952(18) 0.0222(8) Uani 1 1 d . . . . .
H13A H 0.3922 0.2839 0.6837 0.027 Uiso 1 1 calc R U . . .
C17A C 0.5809(4) 0.34308(14) 0.79321(19) 0.0276(9) Uani 1 1 d . . . . .
H17A H 0.6023 0.3490 0.8400 0.033 Uiso 1 1 calc R U . . .
C18A C 0.4933(3) 0.31409(14) 0.57717(18) 0.0247(9) Uani 1 1 d . . . . .
C16A C 0.6436(4) 0.36436(14) 0.74703(19) 0.0289(9) Uani 1 1 d . . . . .
C15A C 0.6145(4) 0.35497(14) 0.67704(19) 0.0296(10) Uani 1 1 d . . . . .
H15A H 0.6575 0.3690 0.6462 0.036 Uiso 1 1 calc R U . . .
C32A C 1.4689(3) 0.62978(13) 0.90778(18) 0.0208(8) Uani 1 1 d . . . . .
C31A C 1.5074(3) 0.65482(13) 0.97334(18) 0.0207(8) Uani 1 1 d . . . . .
C34A C 1.4752(3) 0.62534(13) 0.78655(18) 0.0209(8) Uani 1 1 d . . . . .
C23A C 0.8781(4) 0.48832(14) 0.77815(19) 0.0275(9) Uani 1 1 d . . . . .
C33A C 1.5171(3) 0.64435(13) 0.85079(18) 0.0219(8) Uani 1 1 d . . . . .
H33A H 1.5770 0.6667 0.8555 0.026 Uiso 1 1 calc R U . . .
C35A C 1.3901(3) 0.59105(13) 0.78020(19) 0.0259(9) Uani 1 1 d . . . . .
H35A H 1.3629 0.5782 0.7374 0.031 Uiso 1 1 calc R U . . .
C37A C 1.3816(3) 0.59487(13) 0.90245(18) 0.0244(9) Uani 1 1 d . . . . .
H37A H 1.3497 0.5850 0.9406 0.029 Uiso 1 1 calc R U . . .
C20A C 1.1133(3) 0.45370(14) 0.83557(19) 0.0260(9) Uani 1 1 d . . . . .
C36A C 1.3446(4) 0.57558(14) 0.83791(19) 0.0290(9) Uani 1 1 d . . . . .
C22A C 0.9047(4) 0.44292(14) 0.76964(19) 0.0270(9) Uani 1 1 d . . . . .
C21D C 1.0200(4) 0.42505(14) 0.7982(2) 0.0297(9) Uani 1 1 d . . . . .
C24D C 1.2515(5) 0.38919(18) 0.8575(3) 0.0528(14) Uani 1 1 d . . . . .
H24D H 1.3276 0.3770 0.8767 0.063 Uiso 1 1 calc R U . . .
C21A C 0.8090(4) 0.41310(16) 0.7279(2) 0.0352(11) Uani 1 1 d . . . . .
H21A H 0.7563 0.4304 0.6931 0.042 Uiso 1 1 calc R U . . .
H21B H 0.8492 0.3899 0.7052 0.042 Uiso 1 1 calc R U . . .
C22D C 1.0481(4) 0.37844(15) 0.7939(2) 0.0390(11) Uani 1 1 d . . . . .
H22D H 0.9882 0.3593 0.7710 0.047 Uiso 1 1 calc R U . . .
C28A C 0.9722(4) 0.51729(14) 0.8146(2) 0.0291(9) Uani 1 1 d . . . . .
C24A C 0.7600(4) 0.50771(18) 0.7514(2) 0.0482(13) Uani 1 1 d . . . . .
H24A H 0.6979 0.4895 0.7282 0.058 Uiso 1 1 calc R U . . .
C25D C 1.2308(4) 0.43374(17) 0.8638(2) 0.0428(12) Uani 1 1 d . . . . .
H25D H 1.2936 0.4517 0.8869 0.051 Uiso 1 1 calc R U . . .
C23D C 1.1589(5) 0.36174(17) 0.8221(3) 0.0520(13) Uani 1 1 d . . . . .
H23D H 1.1743 0.3314 0.8181 0.062 Uiso 1 1 calc R U . . .
C26A C 0.8299(5) 0.58021(18) 0.7940(3) 0.0559(14) Uani 1 1 d . . . . .
H26A H 0.8133 0.6104 0.7986 0.067 Uiso 1 1 calc R U . . .
C25A C 0.7365(5) 0.5515(2) 0.7588(3) 0.0635(16) Uani 1 1 d . . . . .
H25A H 0.6589 0.5631 0.7409 0.076 Uiso 1 1 calc R U . . .
C27A C 0.9425(5) 0.56382(15) 0.8208(2) 0.0416(12) Uani 1 1 d . . . . .
H27A H 1.0022 0.5830 0.8438 0.050 Uiso 1 1 calc R U . . .
C29A C 1.0880(3) 0.49941(13) 0.84265(18) 0.0246(9) Uani 1 1 d . . . . .
O32A O 1.5759(2) 0.68698(9) 0.97482(12) 0.0223(6) Uani 1 1 d . . . . .
O35A O 0.3829(2) 0.16718(9) 0.76564(13) 0.0273(6) Uani 1 1 d . . . . .
O31A O 1.4620(2) 0.64093(9) 1.02777(12) 0.0244(6) Uani 1 1 d . . . . .
O34A O 0.5447(2) 0.13431(9) 0.83388(12) 0.0276(6) Uani 1 1 d . . . . .
O12B O 0.2361(2) 0.26283(9) 0.95386(13) 0.0239(6) Uani 1 1 d . . . . .
O11B O 0.1262(2) 0.22463(10) 0.86706(14) 0.0324(7) Uani 1 1 d . . . . .
O11A O 0.4503(2) 0.29628(8) 0.88373(12) 0.0220(6) Uani 1 1 d . . . . .
C17B C -0.0689(4) 0.33295(13) 0.9860(2) 0.0257(9) Uani 1 1 d . . . . .
C13B C -0.0871(3) 0.24488(13) 0.93698(19) 0.0229(8) Uani 1 1 d . . . . .
H13B H -0.0936 0.2160 0.9192 0.028 Uiso 1 1 calc R U . . .
C18B C -0.1786(3) 0.30849(13) 0.98614(19) 0.0242(9) Uani 1 1 d . . . . .
H18B H -0.2449 0.3215 1.0026 0.029 Uiso 1 1 calc R U . . .
C12B C -0.1880(3) 0.26452(13) 0.96149(18) 0.0217(8) Uani 1 1 d . . . . .
C14B C 0.0215(3) 0.26860(13) 0.93952(19) 0.0228(8) Uani 1 1 d . . . . .
C15B C 0.1368(3) 0.25017(13) 0.91826(19) 0.0223(8) Uani 1 1 d . . . . .
C16B C 0.0296(4) 0.31296(14) 0.9647(2) 0.0277(9) Uani 1 1 d . . . . .
H16B H 0.1034 0.3287 0.9668 0.033 Uiso 1 1 calc R U . . .
C11B C -0.3064(3) 0.23836(14) 0.96094(18) 0.0238(9) Uani 1 1 d . . . . .
C26B C 0.3180(7) 0.5297(2) 1.0848(3) 0.0754(19) Uani 1 1 d . . . . .
H26B H 0.3847 0.5469 1.1053 0.090 Uiso 1 1 calc R U . . .
C21B C 0.0245(6) 0.40355(17) 0.9804(3) 0.0664(18) Uani 1 1 d . . . . .
H21C H 0.0147 0.3985 0.9312 0.080 Uiso 1 1 calc R U . . .
H21D H 0.1071 0.3940 1.0007 0.080 Uiso 1 1 calc R U . . .
C24B C 0.2358(6) 0.45883(19) 1.0472(3) 0.0631(16) Uani 1 1 d . . . . .
H24B H 0.2466 0.4282 1.0425 0.076 Uiso 1 1 calc R U . . .
C27B C 0.2083(6) 0.54941(19) 1.0635(2) 0.0567(15) Uani 1 1 d . . . . .
H27B H 0.2010 0.5800 1.0705 0.068 Uiso 1 1 calc R U . . .
C25B C 0.3341(6) 0.4833(2) 1.0765(3) 0.0738(18) Uani 1 1 d . . . . .
H25B H 0.4106 0.4699 1.0910 0.089 Uiso 1 1 calc R U . . .
C23B C 0.1154(5) 0.47739(16) 1.0229(2) 0.0458(13) Uani 1 1 d . . . . .
C28B C 0.1038(5) 0.52569(17) 1.0308(2) 0.0487(14) Uani 1 1 d . . . . .
C22B C 0.0111(5) 0.45269(15) 0.9936(3) 0.0462(13) Uani 1 1 d . . . . .
O15B O -0.0661(3) 0.37668(9) 1.00854(15) 0.0325(7) Uani 1 1 d . . . . .
O14B O -0.3883(2) 0.25717(9) 0.98902(13) 0.0238(6) Uani 1 1 d . . . . .
O13B O -0.3154(2) 0.20055(9) 0.93242(13) 0.0259(6) Uani 1 1 d . . . . .
O15A O 0.7364(3) 0.39338(10) 0.77510(13) 0.0384(8) Uani 1 1 d . . . . .
C26D C 1.1908(4) 0.53000(15) 0.8776(2) 0.0343(10) Uani 1 1 d . . . . .
H26C H 1.1565 0.5565 0.8956 0.041 Uiso 1 1 calc R U . . .
H26D H 1.2427 0.5146 0.9151 0.041 Uiso 1 1 calc R U . . .
O33A O 1.2599(3) 0.54154(10) 0.82473(13) 0.0402(8) Uani 1 1 d . . . . .
O101 O 0.40256(18) 0.19691(7) 0.90787(10) 0.0068(4) Uani 1 1 d . . . . .
O12A O 0.3401(2) 0.26034(9) 0.79457(12) 0.0250(6) Uani 1 1 d . . . . .
O13A O 0.4197(2) 0.28197(9) 0.55781(12) 0.0217(6) Uani 1 1 d . . . . .
O14A O 0.5474(2) 0.33804(9) 0.53898(12) 0.0291(7) Uani 1 1 d . . . . .
O1S O 0.1991(3) 0.13637(10) 0.84877(16) 0.0387(7) Uani 1 1 d . . . . .
C1S C 0.0838(5) 0.13234(19) 0.8319(3) 0.0583(15) Uani 1 1 d . . . . .
H1S H 0.0422 0.1549 0.8049 0.070 Uiso 1 1 calc R U . . .
N1S N 0.0160(5) 0.0988(2) 0.8494(3) 0.0836(18) Uani 1 1 d . . . . .
C3S C -0.1147(6) 0.0948(3) 0.8279(4) 0.132(4) Uani 1 1 d . . . . .
H3S1 H -0.1436 0.0680 0.8467 0.198 Uiso 1 1 calc R U . . .
H3S2 H -0.1554 0.1202 0.8439 0.198 Uiso 1 1 calc R U . . .
H3S3 H -0.1331 0.0936 0.7786 0.198 Uiso 1 1 calc R U . . .
C2S C 0.0839(9) 0.0583(3) 0.8876(5) 0.135(4) Uani 1 1 d . . . . .
H2S1 H 0.0242 0.0366 0.8970 0.203 Uiso 1 1 calc R U . . .
H2S2 H 0.1373 0.0449 0.8594 0.203 Uiso 1 1 calc R U . . .
H2S3 H 0.1322 0.0681 0.9301 0.203 Uiso 1 1 calc R U . . .
C38A C 0.4797(3) 0.14366(13) 0.77679(18) 0.0217(8) Uani 1 1 d . . . . .
O2W O 0.6798(3) 0.10248(10) 0.96245(15) 0.0426(8) Uani 1 1 d . . . . .
O3W O 0.4042(3) 0.10226(10) 0.93552(15) 0.0412(8) Uani 1 1 d . . . . .
O4W O 0.1397(2) 0.20503(11) 0.72693(14) 0.0392(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O35A 2.037(2) . ?
Co1 O101 2.053(2) . ?
Co1 O11B 2.076(3) . ?
Co1 O12A 2.080(3) . ?
Co1 O4W 2.152(3) . ?
Co1 O1S 2.144(3) . ?
Co2 O12B 2.027(2) . ?
Co2 O101 2.038(2) . ?
Co2 O14B 2.057(2) 1_655 ?
Co2 O13A 2.098(2) 4_566 ?
Co2 O11A 2.135(2) . ?
Co2 O32A 2.125(2) 3_767 ?
Co3 O101 2.050(2) . ?
Co3 O34A 2.062(2) . ?
Co3 O14A 2.073(2) 4_566 ?
Co3 O2W 2.111(3) . ?
Co3 O13B 2.098(3) 1_655 ?
Co3 O3W 2.162(3) . ?
C12A C17A 1.387(5) . ?
C12A C13A 1.412(5) . ?
C12A C11A 1.503(5) . ?
C11A O12A 1.247(4) . ?
C11A O11A 1.277(4) . ?
C14A C13A 1.393(5) . ?
C14A C15A 1.396(5) . ?
C14A C18A 1.512(5) . ?
C17A C16A 1.385(5) . ?
C18A O14A 1.258(4) . ?
C18A O13A 1.271(5) . ?
C16A C15A 1.393(5) . ?
C16A O15A 1.381(5) . ?
C32A C33A 1.390(5) . ?
C32A C37A 1.408(5) . ?
C32A C31A 1.493(5) . ?
C31A O32A 1.217(4) . ?
C31A O31A 1.324(4) . ?
C34A C35A 1.378(5) . ?
C34A C33A 1.395(5) . ?
C34A C38A 1.521(5) 2_756 ?
C23A C28A 1.444(6) . ?
C23A C24A 1.435(6) . ?
C23A C22A 1.405(6) . ?
C35A C36A 1.396(5) . ?
C37A C36A 1.395(5) . ?
C20A C29A 1.407(6) . ?
C20A C21D 1.439(5) . ?
C20A C25D 1.444(6) . ?
C36A O33A 1.373(5) . ?
C22A C21D 1.401(6) . ?
C22A C21A 1.511(5) . ?
C21D C22D 1.433(6) . ?
C24D C25D 1.362(7) . ?
C24D C23D 1.397(7) . ?
C21A O15A 1.447(5) . ?
C22D C23D 1.345(7) . ?
C28A C29A 1.403(6) . ?
C28A C27A 1.439(6) . ?
C24A C25A 1.349(7) . ?
C26A C27A 1.350(7) . ?
C26A C25A 1.424(8) . ?
C29A C26D 1.523(5) . ?
O32A Co2 2.125(2) 3_767 ?
O35A C38A 1.261(4) . ?
O34A C38A 1.259(4) . ?
O12B C15B 1.251(4) . ?
O11B C15B 1.256(4) . ?
C17B C16B 1.360(5) . ?
C17B O15B 1.381(5) . ?
C17B C18B 1.408(5) . ?
C13B C14B 1.378(5) . ?
C13B C12B 1.407(5) . ?
C18B C12B 1.400(5) . ?
C12B C11B 1.514(5) . ?
C14B C16B 1.415(6) . ?
C14B C15B 1.502(5) . ?
C11B O13B 1.260(5) . ?
C11B O14B 1.263(4) . ?
C26B C27B 1.341(8) . ?
C26B C25B 1.412(8) . ?
C21B O15B 1.458(5) . ?
C21B C22B 1.505(7) . ?
C24B C25B 1.349(8) . ?
C24B C23B 1.438(8) . ?
C27B C28B 1.408(7) . ?
C23B C22B 1.401(7) . ?
C23B C28B 1.461(7) . ?
C28B C22B 1.427(7) 3_567 ?
C22B C28B 1.427(7) 3_567 ?
O14B Co2 2.057(2) 1_455 ?
O13B Co3 2.098(3) 1_455 ?
C26D O33A 1.431(4) . ?
O13A Co2 2.098(2) 4_565 ?
O14A Co3 2.073(2) 4_565 ?
O1S C1S 1.257(6) . ?
C1S N1S 1.328(7) . ?
N1S C3S 1.429(8) . ?
N1S C2S 1.551(9) . ?
C38A C34A 1.521(5) 2_746 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O35A Co1 O101 91.00(9) . . ?
O35A Co1 O11B 168.52(11) . . ?
O101 Co1 O11B 97.83(9) . . ?
O35A Co1 O12A 89.50(11) . . ?
O101 Co1 O12A 90.09(9) . . ?
O11B Co1 O12A 97.75(11) . . ?
O35A Co1 O4W 86.74(11) . . ?
O101 Co1 O4W 175.64(10) . . ?
O11B Co1 O4W 84.90(11) . . ?
O12A Co1 O4W 86.17(11) . . ?
O35A Co1 O1S 89.70(11) . . ?
O101 Co1 O1S 89.54(10) . . ?
O11B Co1 O1S 83.09(12) . . ?
O12A Co1 O1S 179.12(11) . . ?
O4W Co1 O1S 94.16(12) . . ?
O12B Co2 O101 92.27(9) . . ?
O12B Co2 O14B 167.68(11) . 1_655 ?
O101 Co2 O14B 99.97(9) . 1_655 ?
O12B Co2 O13A 91.05(10) . 4_566 ?
O101 Co2 O13A 92.97(9) . 4_566 ?
O14B Co2 O13A 89.75(10) 1_655 4_566 ?
O12B Co2 O11A 95.58(10) . . ?
O101 Co2 O11A 94.67(9) . . ?
O14B Co2 O11A 82.09(10) 1_655 . ?
O13A Co2 O11A 169.67(10) 4_566 . ?
O12B Co2 O32A 82.52(10) . 3_767 ?
O101 Co2 O32A 174.79(9) . 3_767 ?
O14B Co2 O32A 85.23(10) 1_655 3_767 ?
O13A Co2 O32A 87.34(10) 4_566 3_767 ?
O11A Co2 O32A 85.68(10) . 3_767 ?
O101 Co3 O34A 92.53(9) . . ?
O101 Co3 O14A 92.88(9) . 4_566 ?
O34A Co3 O14A 172.23(11) . 4_566 ?
O101 Co3 O2W 174.65(11) . . ?
O34A Co3 O2W 87.17(11) . . ?
O14A Co3 O2W 86.93(11) 4_566 . ?
O101 Co3 O13B 94.59(10) . 1_655 ?
O34A Co3 O13B 92.69(10) . 1_655 ?
O14A Co3 O13B 92.43(11) 4_566 1_655 ?
O2W Co3 O13B 90.76(12) . 1_655 ?
O101 Co3 O3W 86.34(10) . . ?
O34A Co3 O3W 86.25(11) . . ?
O14A Co3 O3W 88.53(11) 4_566 . ?
O2W Co3 O3W 88.31(13) . . ?
O13B Co3 O3W 178.62(11) 1_655 . ?
C17A C12A C13A 119.2(3) . . ?
C17A C12A C11A 121.9(3) . . ?
C13A C12A C11A 118.8(3) . . ?
O12A C11A O11A 124.6(3) . . ?
O12A C11A C12A 117.4(3) . . ?
O11A C11A C12A 118.0(3) . . ?
C13A C14A C15A 119.8(3) . . ?
C13A C14A C18A 121.5(3) . . ?
C15A C14A C18A 118.7(3) . . ?
C14A C13A C12A 120.1(3) . . ?
C16A C17A C12A 120.7(3) . . ?
O14A C18A O13A 126.1(3) . . ?
O14A C18A C14A 116.3(3) . . ?
O13A C18A C14A 117.6(3) . . ?
C17A C16A C15A 120.2(4) . . ?
C17A C16A O15A 116.0(3) . . ?
C15A C16A O15A 123.8(3) . . ?
C16A C15A C14A 120.0(4) . . ?
C33A C32A C37A 121.2(3) . . ?
C33A C32A C31A 116.9(3) . . ?
C37A C32A C31A 121.8(3) . . ?
O32A C31A O31A 122.9(3) . . ?
O32A C31A C32A 120.1(3) . . ?
O31A C31A C32A 117.0(3) . . ?
C35A C34A C33A 120.1(3) . . ?
C35A C34A C38A 120.1(3) . 2_756 ?
C33A C34A C38A 119.8(3) . 2_756 ?
C28A C23A C24A 117.7(4) . . ?
C28A C23A C22A 119.7(4) . . ?
C24A C23A C22A 122.6(4) . . ?
C34A C33A C32A 119.7(3) . . ?
C34A C35A C36A 120.1(3) . . ?
C36A C37A C32A 117.7(3) . . ?
C29A C20A C21D 119.7(4) . . ?
C29A C20A C25D 122.8(4) . . ?
C21D C20A C25D 117.5(4) . . ?
O33A C36A C37A 124.3(3) . . ?
O33A C36A C35A 114.4(3) . . ?
C37A C36A C35A 121.2(4) . . ?
C21D C22A C23A 120.8(4) . . ?
C21D C22A C21A 119.4(4) . . ?
C23A C22A C21A 119.8(4) . . ?
C22D C21D C22A 122.4(4) . . ?
C22D C21D C20A 117.9(4) . . ?
C22A C21D C20A 119.6(4) . . ?
C25D C24D C23D 120.2(5) . . ?
O15A C21A C22A 107.2(3) . . ?
C23D C22D C21D 121.7(4) . . ?
C23A C28A C29A 119.4(4) . . ?
C23A C28A C27A 118.0(4) . . ?
C29A C28A C27A 122.5(4) . . ?
C25A C24A C23A 122.0(5) . . ?
C24D C25D C20A 121.4(4) . . ?
C22D C23D C24D 121.2(5) . . ?
C27A C26A C25A 120.5(5) . . ?
C24A C25A C26A 120.2(5) . . ?
C26A C27A C28A 121.5(5) . . ?
C20A C29A C28A 120.8(3) . . ?
C20A C29A C26D 119.1(4) . . ?
C28A C29A C26D 120.0(4) . . ?
C31A O32A Co2 128.8(2) . 3_767 ?
C38A O35A Co1 137.9(2) . . ?
C38A O34A Co3 135.5(2) . . ?
C15B O12B Co2 141.9(2) . . ?
C15B O11B Co1 126.5(2) . . ?
C11A O11A Co2 126.5(2) . . ?
C16B C17B O15B 122.7(4) . . ?
C16B C17B C18B 119.6(4) . . ?
O15B C17B C18B 117.7(3) . . ?
C14B C13B C12B 119.7(4) . . ?
C17B C18B C12B 120.0(3) . . ?
C13B C12B C18B 119.7(3) . . ?
C13B C12B C11B 120.2(4) . . ?
C18B C12B C11B 120.1(3) . . ?
C16B C14B C13B 119.9(3) . . ?
C16B C14B C15B 115.9(3) . . ?
C13B C14B C15B 124.2(4) . . ?
O11B C15B O12B 126.2(3) . . ?
O11B C15B C14B 118.6(3) . . ?
O12B C15B C14B 115.2(3) . . ?
C14B C16B C17B 120.9(4) . . ?
O13B C11B O14B 126.0(4) . . ?
O13B C11B C12B 118.1(3) . . ?
O14B C11B C12B 115.9(3) . . ?
C27B C26B C25B 121.2(6) . . ?
O15B C21B C22B 112.4(4) . . ?
C25B C24B C23B 123.7(6) . . ?
C26B C27B C28B 122.6(6) . . ?
C24B C25B C26B 118.5(6) . . ?
C22B C23B C24B 125.0(5) . . ?
C22B C23B C28B 119.1(5) . . ?
C24B C23B C28B 115.9(5) . . ?
C27B C28B C22B 122.0(5) . 3_567 ?
C27B C28B C23B 118.0(5) . . ?
C22B C28B C23B 120.0(5) 3_567 . ?
C23B C22B C28B 120.9(4) . 3_567 ?
C23B C22B C21B 119.4(5) . . ?
C28B C22B C21B 119.4(5) 3_567 . ?
C17B O15B C21B 112.3(3) . . ?
C11B O14B Co2 130.3(2) . 1_455 ?
C11B O13B Co3 127.3(2) . 1_455 ?
C16A O15A C21A 116.4(3) . . ?
O33A C26D C29A 104.8(3) . . ?
C36A O33A C26D 117.7(3) . . ?
Co3 O101 Co2 112.84(9) . . ?
Co3 O101 Co1 130.14(10) . . ?
Co2 O101 Co1 115.47(10) . . ?
C11A O12A Co1 138.6(2) . . ?
C18A O13A Co2 122.9(2) . 4_565 ?
C18A O14A Co3 138.0(3) . 4_565 ?
C1S O1S Co1 113.9(3) . . ?
O1S C1S N1S 125.8(6) . . ?
C1S N1S C3S 124.2(6) . . ?
C1S N1S C2S 118.2(5) . . ?
C3S N1S C2S 117.0(6) . . ?
O35A C38A O34A 127.8(3) . . ?
O35A C38A C34A 115.9(3) . 2_746 ?
O34A C38A C34A 116.2(3) . 2_746 ?

_refine_diff_density_max         1.659
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.093


# SQUEEZE RESULTS (Version = 290617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.000 1056 263 ' '
2 0.010 0.500 0.500 1056 263 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

